[2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate

C25H33FO8 — CID 88818440

IUPAC[2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC45OC4C(=O)CC[C@]5(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C25H33FO8/c1-13(27)32-12-19(31)23(33-14(2)28)9-5-15-16-6-10-24-20(34-24)17(29)7-8-22(24,4)25(16,26)18(30)11-21(15,23)3/h15-16,18,20,30H,5-12H2,1-4H3/t15-,16-,18?,20?,21-,22-,23-,24?,25-/m0/s1
InChIKeyNYXKEGULMVNILO-OAZIJOGSSA-N
MW480.53 g/mol
LogP2.23
Rot. Bonds4

About [2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate

[2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate (PubChem CID 88818440) has the molecular formula C25H33FO8 and a molecular weight of 480.53 g/mol. Its IUPAC name is [2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate
PubChem CID88818440
Molecular FormulaC25H33FO8
Molecular Weight480.53 g/mol
Exact Mass480.22
IUPAC Name[2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC45OC4C(=O)CC[C@]5(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C25H33FO8/c1-13(27)32-12-19(31)23(33-14(2)28)9-5-15-16-6-10-24-20(34-24)17(29)7-8-22(24,4)25(16,26)18(30)11-21(15,23)3/h15-16,18,20,30H,5-12H2,1-4H3/t15-,16-,18?,20?,21-,22-,23-,24?,25-/m0/s1
InChIKeyNYXKEGULMVNILO-OAZIJOGSSA-N
XLogP2.23
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,11S,12S,16S)-1-fluoro-18-hydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
CID 88841846
(2S,8R,11S,12S,14R,15S,16S,18S)-1-fluoro-14,15,18-trihydroxy-2,16-dimethyl-15-[2-(oxan-2-yloxy)acetyl]-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-5-one
CID 22806280
[(8S,9R,10S,11S,13S,14S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 163285717
[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70518010
[2-[(6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 131880873
[2-[(8S,10S,13S,14S,17R)-17-acetyloxy-9-bromo-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90473350
[2-[(1R,2S,10S,11S,14R,15S)-14-acetyloxy-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
CID 88761431
[2-[(8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 126968833
[(6S,8S,9R,10S,13S,14S)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 53302059
[2-[(9R,10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 6710659
[2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 10864401
[2-[(8R,9R,10S,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397658

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate (CID 88818440) is [2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC45OC4C(=O)CC[C@]5(C)[C@@]3(F)C(O)C[C@@]21C.
What is the InChIKey of [2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate?
The InChIKey is NYXKEGULMVNILO-OAZIJOGSSA-N. The full InChI is InChI=1S/C25H33FO8/c1-13(27)32-12-19(31)23(33-14(2)28)9-5-15-16-6-10-24-20(34-24)17(29)7-8-22(24,4)25(16,26)18(30)11-21(15,23)3/h15-16,18,20,30H,5-12H2,1-4H3/t15-,16-,18?,20?,21-,22-,23-,24?,25-/m0/s1.
What are the key properties of [2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate?
[2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate has a molecular weight of 480.53 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,11S,12S,15R,16S)-15-acetyloxy-1-fluoro-18-hydroxy-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 88818440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).